# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8e9f5b2c-6f35-4b7c-a5cc-ee7958aa6b0a/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Er2CdS4 / Fd-3m (227) / materials id 3041](https://mdr.nims.go.jp/datasets/f00493dc-0578-4127-bb6f-5d5c6ba9c297)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell S Cd Er   1.0    11.0521364999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0521364999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0521364999999996 S Cd Er  32   8  16Direct   0.6175858500000000  0.6175858500000000  0.8824141500000000   0.3675858500000000  0.6324141500000000  0.6324141500000000   0.3675858500000000  0.8675858500000000  0.8675858500000000   0.1324141500000000  0.8675858500000000  0.6324141500000000   0.8824141500000000  0.3824141500000000  0.3824141500000000   0.1175858500000000  0.3824141500000000  0.6175858500000000   0.6324141500000000  0.6324141500000000  0.3675858500000000   0.8824141500000000  0.6175858500000000  0.6175858500000000   0.6175858500000000  0.1175858500000000  0.3824141500000000   0.3675858500000000  0.1324141500000000  0.1324141500000000   0.3675858500000000  0.3675858500000000  0.3675858500000000   0.1324141500000000  0.3675858500000000  0.1324141500000000   0.8824141500000000  0.8824141500000000  0.8824141500000000   0.1175858500000000  0.8824141500000000  0.1175858500000000   0.6324141500000000  0.1324141500000000  0.8675858500000000   0.8824141500000000  0.1175858500000000  0.1175858500000000   0.1175858500000000  0.6175858500000000  0.3824141500000000   0.8675858500000000  0.6324141500000000  0.1324141500000000   0.8675858500000000  0.8675858500000000  0.3675858500000000   0.6324141500000000  0.8675858500000000  0.1324141500000000   0.3824141500000000  0.3824141500000000  0.8824141500000000   0.6175858500000000  0.3824141500000000  0.1175858500000000   0.1324141500000000  0.6324141500000000  0.8675858500000000   0.3824141500000000  0.6175858500000000  0.1175858500000000   0.1175858500000000  0.1175858500000000  0.8824141500000000   0.8675858500000000  0.1324141500000000  0.6324141500000000   0.8675858500000000  0.3675858500000000  0.8675858500000000   0.6324141500000000  0.3675858500000000  0.6324141500000000   0.3824141500000000  0.8824141500000000  0.3824141500000000   0.6175858500000000  0.8824141500000000  0.6175858500000000   0.1324141500000000  0.1324141500000000  0.3675858500000000   0.3824141500000000  0.1175858500000000  0.6175858500000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.6250000000000000  0.8750000000000000  0.3750000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.6250000000000000  0.1250000000000000  0.6250000000000000   0.1250000000000000  0.8750000000000000  0.8750000000000000   0.8750000000000000  0.8750000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.8750000000000000  0.3750000000000000  0.6250000000000000   0.3750000000000000  0.1250000000000000  0.3750000000000000   0.1250000000000000  0.1250000000000000  0.1250000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000